Chemical Properties of 1,3,5-Cycloheptatriene (CAS 544-25-2)

InChI

InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2

InChI Key

CHVJITGCYZJHLR-UHFFFAOYSA-N

Formula

C7H8

SMILES

C1=CC=CCC=C1

Molecular Weight¹

92.14

CAS

544-25-2

Other Names

• Cyclohepta-1,3,5-triene
• Tropilidene
• Tropilidin
• UN 2603
• cycloheptatriene

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• C_sat : Molar heat capacity at saturation pressure (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_gas : Molar entropy at standard conditions (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-4040.00 ± 2.00	kJ/mol	NIST
ΔfH°gas	187.00	kJ/mol	NIST
ΔfusH°	6.22	kJ/mol	Joback Calculated Property
ΔvapH°	[38.70; 38.70]	kJ/mol
ΔvapH°	38.70 ± 0.21	kJ/mol	NIST
ΔvapH°	38.70 ± 0.20	kJ/mol	NIST
ΔvapH°	38.70 ± 0.21	kJ/mol	NIST
ΔvapH°	38.70 ± 0.20	kJ/mol	NIST
IE	[8.03; 8.52]	eV
IE	8.29	eV	NIST
IE	8.03	eV	NIST
IE	8.52	eV	NIST
IE	8.40	eV	NIST
IE	8.20 ± 0.05	eV	NIST
IE	8.28	eV	NIST
IE	8.50	eV	NIST
log10WS	-2.15		Aq. Solubility Prediction
logPoct/wat	2.059		Crippen Calculated Property
McVol	85.730	ml/mol	McGowan Calculated Property
Inp	[108.90; 807.00]
Inp	807.00		NIST
Inp	794.00		NIST
Inp	800.00		NIST
Inp	784.00		NIST
Inp	782.60		NIST
Inp	786.60		NIST
Inp	774.00		NIST
Inp	756.00		NIST
Inp	763.00		NIST
Inp	769.00		NIST
Inp	775.00		NIST
Inp	771.00		NIST
Inp	785.00		NIST
Inp	785.00		NIST
Inp	776.00		NIST
Inp	787.00		NIST
Inp	758.00		NIST
Inp	765.00		NIST
Inp	784.00		NIST
Inp	784.00		NIST
Inp	785.00		NIST
Inp	800.00		NIST
Inp	772.00		NIST
Inp	800.00		NIST
Inp	772.00		NIST
Inp	Outlier 108.90		NIST
Inp	Outlier 108.90		NIST
Ip	[1056.00; 1089.00]
Ip	1089.00		NIST
Ip	1056.00		NIST
Ip	1089.00		NIST
Ip	1089.00		NIST
Ip	1089.00		NIST
S°gas	315.60 ± 1.10	J/mol×K	NIST
S°liquid	214.64	J/mol×K	NIST
Tboil	389.70	K	NIST
Tfus	[193.40; 193.40]	K
Tfus	193.40	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	193.40	K	Aq. Solubility Prediction
Ttriple	[197.91; 197.93]	K
Ttriple	197.93	K	Staveley, Lobo and Calado (1981), triple points Compiled value
Ttriple	197.92 ± 0.07	K	NIST
Ttriple	197.91 ± 0.07	K	NIST
Ttriple	197.92 ± 0.05	K	NIST
Ttriple	197.91 ± 0.07	K	NIST
Ttriple	197.92 ± 0.05	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	162.76	J/mol×K	298.15	NIST
Csat	[140.60; 166.20]	J/mol×K	[200.00; 310.00]
Csat	140.60	J/mol×K	200.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	142.30	J/mol×K	210.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	144.20	J/mol×K	220.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	146.20	J/mol×K	230.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	148.30	J/mol×K	240.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	150.50	J/mol×K	250.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	152.80	J/mol×K	260.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	155.30	J/mol×K	270.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	156.10	J/mol×K	273.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	157.90	J/mol×K	280.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	160.50	J/mol×K	290.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	162.80	J/mol×K	298.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	163.30	J/mol×K	300.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	166.20	J/mol×K	310.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
ΔfusH	[1.16; 2.35]	kJ/mol	[154.00; 198.00]
ΔfusH	2.35	kJ/mol	154.00	NIST
ΔfusH	1.16	kJ/mol	198.00	NIST
ΔfusH	1.16	kJ/mol	198.00	NIST
ΔvapH	[39.40; 40.80]	kJ/mol	[305.50; 344.50]
ΔvapH	40.80	kJ/mol	305.50	NIST
ΔvapH	39.40	kJ/mol	344.50	NIST
ΔvapH	39.40	kJ/mol	344.50	NIST
ΔfusS	[5.86; 15.24]	J/mol×K	[154.00; 198.00]
ΔfusS	15.24	J/mol×K	154.00	NIST
ΔfusS	5.86	J/mol×K	198.00	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[333.70; 390.20]	K	[16.30; 99.90]
Tboilr	333.70	K	16.30	NIST
Tboilr	390.20	K	99.90	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[89.28; 266.76]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-5.68000e+01
Coefficient B			6.39800e-01
Coefficient C			-4.08840e-04
Coefficient D			9.26000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	89.28	J/mol×K	273.00	Calculated Property
Cp,gas	122.48	J/mol×K	353.78	Calculated Property
Cp,gas	151.62	J/mol×K	434.56	Calculated Property
Cp,gas	177.01	J/mol×K	515.33	Calculated Property
Cp,gas	198.93	J/mol×K	596.11	Calculated Property
Cp,gas	217.67	J/mol×K	676.89	Calculated Property
Cp,gas	233.53	J/mol×K	757.67	Calculated Property
Cp,gas	246.81	J/mol×K	838.44	Calculated Property
Cp,gas	257.78	J/mol×K	919.22	Calculated Property
Cp,gas	266.76	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0058910; 0.0001674]	Pa×s	[193.40; 423.46]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.16887e+01
Coefficient B			1.26761e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			193.40
Temperature range, max.			423.46
η	0.0058910	Pa×s	193.40	Calculated Property
η	0.0027408	Pa×s	218.96	Calculated Property
η	0.0014964	Pa×s	244.53	Calculated Property
η	0.0009161	Pa×s	270.09	Calculated Property
η	0.0006105	Pa×s	295.65	Calculated Property
η	0.0004340	Pa×s	321.21	Calculated Property
η	0.0003245	Pa×s	346.78	Calculated Property
η	0.0002525	Pa×s	372.34	Calculated Property
η	0.0002029	Pa×s	397.90	Calculated Property
η	0.0001674	Pa×s	423.46	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[280.70; 416.14]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.50540e+01
Coefficient B			-3.87828e+03
Coefficient C			-1.80620e+01
Temperature range, min.			280.70
Temperature range, max.			416.14
Pvap	1.33	kPa	280.70	Calculated Property
Pvap	2.97	kPa	295.75	Calculated Property
Pvap	6.08	kPa	310.80	Calculated Property
Pvap	11.63	kPa	325.85	Calculated Property
Pvap	20.92	kPa	340.90	Calculated Property
Pvap	35.72	kPa	355.94	Calculated Property
Pvap	58.28	kPa	370.99	Calculated Property
Pvap	91.34	kPa	386.04	Calculated Property
Pvap	138.20	kPa	401.09	Calculated Property
Pvap	202.65	kPa	416.14	Calculated Property
Pvap	[0.73; 19.00]	kPa	[273.00; 338.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.42417e+01
Coefficient B			-3.27452e+03
Coefficient C			-4.81510e+01
Reference			Finke, Scott, et al., 1956
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			273.00
Temperature range, max.			338.00
Pvap	0.73	kPa	273.00	Calculated Property
Pvap	1.14	kPa	280.22	Calculated Property
Pvap	1.75	kPa	287.44	Calculated Property
Pvap	2.61	kPa	294.67	Calculated Property
Pvap	3.81	kPa	301.89	Calculated Property
Pvap	5.44	kPa	309.11	Calculated Property
Pvap	7.63	kPa	316.33	Calculated Property
Pvap	10.51	kPa	323.56	Calculated Property
Pvap	14.24	kPa	330.78	Calculated Property
Pvap	19.00	kPa	338.00	Calculated Property
Pvap	[0.73; 19.00]	kPa	[273.00; 338.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.42417e+01
Coefficient B			-3.27452e+03
Coefficient C			-4.81510e+01
Reference			Finke, Scott, et al., 1956, 3
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			273.00
Temperature range, max.			338.00
Pvap	0.73	kPa	273.00	Calculated Property
Pvap	1.14	kPa	280.22	Calculated Property
Pvap	1.75	kPa	287.44	Calculated Property
Pvap	2.61	kPa	294.67	Calculated Property
Pvap	3.81	kPa	301.89	Calculated Property
Pvap	5.44	kPa	309.11	Calculated Property
Pvap	7.63	kPa	316.33	Calculated Property
Pvap	10.51	kPa	323.56	Calculated Property
Pvap	14.24	kPa	330.78	Calculated Property
Pvap	19.00	kPa	338.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3,5-Cycloheptatriene.

Mixtures

• Dimethyl Sulfoxide + 1,3,5-Cycloheptatriene

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Staveley, Lobo and Calado (1981), triple points ChEDL chemicals 1.5.2, from Staveley, L. A. K.; Lobo, L. Q.; Calado, J. C. G. Triple-Points of Low Melting Substances and Their Use in Cryogenic Work. Cryogenics 1981, 21, 131-144.
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Relation between characteristic molecular volume and hydrophobicity of nonpolar molecules
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure
• Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

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