Chemical Properties of Cyclopropane, 1,1,2-trimethyl- (CAS 4127-45-1)

InChI

InChI=1S/C6H12/c1-5-4-6(5,2)3/h5H,4H2,1-3H3

InChI Key

BXIIJPAVISPOGI-UHFFFAOYSA-N

Formula

C6H12

SMILES

CC1CC1(C)C

Molecular Weight¹

84.16

CAS

4127-45-1

Other Names

• 1,1,2-Trimethylcyclopropane

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-3979.90 ± 0.75	kJ/mol	NIST
ΔfH°liquid	-96.19 ± 0.84	kJ/mol	NIST
ΔfusH°	4.20	kJ/mol	Joback Calculated Property
ΔvapH°	30.68	kJ/mol	Relay (1.0) Calculated Property
IE	[8.90; 8.90]	eV
IE	8.90 ± 0.05	eV	NIST
IE	8.90	eV	NIST
logPoct/wat	2.052		Crippen Calculated Property
McVol	84.540	ml/mol	McGowan Calculated Property
Inp	[548.00; 552.00]
Inp	548.00		NIST
Inp	548.00		NIST
Inp	549.00		NIST
Inp	550.00		NIST
Inp	551.00		NIST
Inp	550.00		NIST
Inp	552.00		NIST
Inp	549.00		NIST
Inp	550.00		NIST
Inp	548.50		NIST
Inp	549.90		NIST
Inp	550.00		NIST
Inp	550.00		NIST
Inp	550.00		NIST
Inp	549.00		NIST
Inp	550.00		NIST
Inp	551.00		NIST
Inp	552.00		NIST
Inp	549.00		NIST
Inp	548.00		NIST
Inp	552.00		NIST
Inp	548.00		NIST
Inp	550.00		NIST
Inp	549.90		NIST
Tboil	[325.64; 330.15]	K
Tboil	325.80 ± 0.60	K	NIST
Tboil	325.75 ± 1.00	K	NIST
Tboil	325.70 ± 0.20	K	NIST
Tboil	325.71 ± 0.20	K	NIST
Tboil	326.15 ± 2.00	K	NIST
Tboil	325.70 ± 0.30	K	NIST
Tboil	325.64 ± 0.20	K	NIST
Tboil	325.70 ± 0.20	K	NIST
Tboil	325.70 ± 0.30	K	NIST
Tboil	Outlier 330.15 ± 3.00	K	NIST
Tfus	[134.76; 135.05]	K
Tfus	135.05	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	134.86 ± 0.25	K	NIST
Tfus	134.88 ± 0.20	K	NIST
Tfus	134.98 ± 0.20	K	NIST
Tfus	134.98 ± 0.20	K	NIST
Tfus	134.94 ± 0.08	K	NIST
Tfus	134.97 ± 0.05	K	NIST
Tfus	134.76 ± 0.30	K	NIST
Tfus	134.86 ± 0.30	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[107.66; 322.60]	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			-9.68600e+01
Coefficient B			9.90160e-01
Coefficient C			-1.00000e-03
Coefficient D			4.29300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	107.66	J/mol×K	273.00	Calculated Property
Cp,gas	147.29	J/mol×K	353.78	Calculated Property
Cp,gas	179.81	J/mol×K	434.56	Calculated Property
Cp,gas	206.59	J/mol×K	515.33	Calculated Property
Cp,gas	228.97	J/mol×K	596.11	Calculated Property
Cp,gas	248.33	J/mol×K	676.89	Calculated Property
Cp,gas	266.01	J/mol×K	757.67	Calculated Property
Cp,gas	283.38	J/mol×K	838.44	Calculated Property
Cp,gas	301.79	J/mol×K	919.22	Calculated Property
Cp,gas	322.60	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[240.47; 346.65]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.51914e+01
Coefficient B			-3.11203e+03
Coefficient C			-3.16640e+01
Temperature range, min.			240.47
Temperature range, max.			346.65
Pvap	1.33	kPa	240.47	Calculated Property
Pvap	2.96	kPa	252.27	Calculated Property
Pvap	6.05	kPa	264.07	Calculated Property
Pvap	11.56	kPa	275.86	Calculated Property
Pvap	20.80	kPa	287.66	Calculated Property
Pvap	35.53	kPa	299.46	Calculated Property
Pvap	58.02	kPa	311.26	Calculated Property
Pvap	91.05	kPa	323.05	Calculated Property
Pvap	137.97	kPa	334.85	Calculated Property
Pvap	202.65	kPa	346.65	Calculated Property

Similar Compounds

Find more compounds similar to Cyclopropane, 1,1,2-trimethyl-.

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).
• Cheméo Relay (1.0)
• 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
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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