Chemical Properties of Heptane, 2,3,4-trimethyl- (CAS 52896-95-4)

InChI

InChI=1S/C10H22/c1-6-7-9(4)10(5)8(2)3/h8-10H,6-7H2,1-5H3

InChI Key

UVVYAKOLFKEZEE-UHFFFAOYSA-N

Formula

C10H22

SMILES

CCCC(C)C(C)C(C)C

Molecular Weight¹

142.28

CAS

52896-95-4

Other Names

• 2,3,4-Trimethylheptane

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3751		Relay (1.0) Calculated Property
ΔfG°	26.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-247.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.09	kJ/mol	Joback Calculated Property
ΔvapH°	47.30	kJ/mol	NIST
IE	9.55	eV	Relay (1.0) Calculated Property
log10WS	-5.37		Relay (1.0) Calculated Property
logPoct/wat	3.715		Crippen Calculated Property
McVol	151.760	ml/mol	McGowan Calculated Property
Pc	2155.30	kPa	Joback Calculated Property
Inp	[933.00; 934.00]
Inp	933.00		NIST
Inp	933.40		NIST
Inp	933.00		NIST
Inp	Outlier 934.00		NIST
Inp	933.00		NIST
Inp	933.00		NIST
Tboil	429.00 ± 3.00	K	NIST
Tc	605.22	K	Relay (1.0) Calculated Property
Tfus	172.79	K	Relay (1.0) Calculated Property
Vc	0.544	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[216.68; 536.85]	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			-1.12480e+01
Coefficient B			9.71600e-01
Coefficient C			-5.29800e-04
Coefficient D			1.06300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	216.68	J/mol×K	273.00	Calculated Property
Cp,gas	270.88	J/mol×K	353.78	Calculated Property
Cp,gas	319.64	J/mol×K	434.56	Calculated Property
Cp,gas	363.30	J/mol×K	515.33	Calculated Property
Cp,gas	402.19	J/mol×K	596.11	Calculated Property
Cp,gas	436.64	J/mol×K	676.89	Calculated Property
Cp,gas	467.00	J/mol×K	757.67	Calculated Property
Cp,gas	493.60	J/mol×K	838.44	Calculated Property
Cp,gas	516.77	J/mol×K	919.22	Calculated Property
Cp,gas	536.85	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0495825; 0.0002187]	Pa×s	[157.46; 420.37]	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			-1.16762e+01
Coefficient B			1.36550e+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.			157.46
Temperature range, max.			420.37
η	0.0495825	Pa×s	157.46	Calculated Property
η	0.0127633	Pa×s	186.67	Calculated Property
η	0.0047435	Pa×s	215.88	Calculated Property
η	0.0022320	Pa×s	245.10	Calculated Property
η	0.0012332	Pa×s	274.31	Calculated Property
η	0.0007638	Pa×s	303.52	Calculated Property
η	0.0005145	Pa×s	332.73	Calculated Property
η	0.0003695	Pa×s	361.94	Calculated Property
η	0.0002787	Pa×s	391.15	Calculated Property
η	0.0002187	Pa×s	420.37	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[316.67; 462.24]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.41811e+01
Coefficient B			-3.57057e+03
Coefficient C			-5.96790e+01
Temperature range, min.			316.67
Temperature range, max.			462.24
Pvap	1.33	kPa	316.67	Calculated Property
Pvap	3.03	kPa	332.84	Calculated Property
Pvap	6.30	kPa	349.02	Calculated Property
Pvap	12.11	kPa	365.19	Calculated Property
Pvap	21.79	kPa	381.37	Calculated Property
Pvap	37.08	kPa	397.54	Calculated Property
Pvap	60.09	kPa	413.72	Calculated Property
Pvap	93.36	kPa	429.89	Calculated Property
Pvap	139.80	kPa	446.07	Calculated Property
Pvap	202.65	kPa	462.24	Calculated Property
Pvap	[1.37; 2291.29]	kPa	[317.15; 613.70]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			9.89072e+01
Coefficient B			-8.91297e+03
Coefficient C			-1.23664e+01
Coefficient D			7.27290e-06
Coefficient E			0.00000e+00
Temperature range, min.			317.15
Temperature range, max.			613.70
Pvap	1.37	kPa	317.15	Calculated Property
Pvap	6.65	kPa	350.10	Calculated Property
Pvap	23.30	kPa	383.05	Calculated Property
Pvap	64.24	kPa	416.00	Calculated Property
Pvap	148.36	kPa	448.95	Calculated Property
Pvap	300.17	kPa	481.90	Calculated Property
Pvap	549.49	kPa	514.85	Calculated Property
Pvap	932.44	kPa	547.80	Calculated Property
Pvap	1493.79	kPa	580.75	Calculated Property
Pvap	2291.29	kPa	613.70	Calculated Property

Similar Compounds

Find more compounds similar to Heptane, 2,3,4-trimethyl-.

Sources

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

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